4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione

C19H24O3 — CID 71590596

IUPAC4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione
SMILESCCCCCC[C@H](C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H24O3/c1-3-4-5-6-9-13(2)12-16-17(20)14-10-7-8-11-15(14)18(21)19(16)22/h7-8,10-11,13,20H,3-6,9,12H2,1-2H3/t13-/m0/s1
InChIKeyOCFLQPHYDHBHOU-ZDUSSCGKSA-N
MW300.40 g/mol
LogP4.72
Rot. Bonds7

About 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione

4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione (PubChem CID 71590596) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione
PubChem CID71590596
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione
SMILESCCCCCC[C@H](C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H24O3/c1-3-4-5-6-9-13(2)12-16-17(20)14-10-7-8-11-15(14)18(21)19(16)22/h7-8,10-11,13,20H,3-6,9,12H2,1-2H3/t13-/m0/s1
InChIKeyOCFLQPHYDHBHOU-ZDUSSCGKSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione (CID 71590596) is 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione is CCCCCC[C@H](C)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione?
The InChIKey is OCFLQPHYDHBHOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-4-5-6-9-13(2)12-16-17(20)14-10-7-8-11-15(14)18(21)19(16)22/h7-8,10-11,13,20H,3-6,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione?
4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione has a molecular weight of 300.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2S)-2-methyloctyl]naphthalene-1,2-dione is sourced from PubChem (CID 71590596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).